Geometry & MOs

Info

ID:	44063
PubChem CID:	10500634
Reduced:	ClO6H19C20 (1)
Stoich.:	AB6C19D20 (1)
Weight, g/mol:	390.135972
ΔH_f, kcal/mol:	-167.3
Dipole, Da:	4.37
IP(EA), eV:	-8.63(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-chlorophenyl)-6-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C2C(=C1)C=CC23C(=CC(=C(C3=O)OC)OC)CCl)OC

DOS

IR

Vibrations